propyl (E)-2-[(4-bromophenyl)diazenyl]-3-hydroxyprop-2-enoate

C12H13BrN2O3 — CID 137128530

IUPACpropyl (E)-2-[(4-bromophenyl)diazenyl]-3-hydroxyprop-2-enoate
SMILESCCCOC(=O)C(=C\O)/N=N/c1ccc(Br)cc1
InChIInChI=1S/C12H13BrN2O3/c1-2-7-18-12(17)11(8-16)15-14-10-5-3-9(13)4-6-10/h3-6,8,16H,2,7H2,1H3/b11-8+,15-14+
InChIKeySVWIRKYDICLJFB-IIXCLMFLSA-N
MW313.15 g/mol
LogP3.89
Rot. Bonds5

About propyl (E)-2-[(4-bromophenyl)diazenyl]-3-hydroxyprop-2-enoate

propyl (E)-2-[(4-bromophenyl)diazenyl]-3-hydroxyprop-2-enoate (PubChem CID 137128530) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is propyl (E)-2-[(4-bromophenyl)diazenyl]-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Namepropyl (E)-2-[(4-bromophenyl)diazenyl]-3-hydroxyprop-2-enoate
PubChem CID137128530
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Namepropyl (E)-2-[(4-bromophenyl)diazenyl]-3-hydroxyprop-2-enoate
SMILESCCCOC(=O)C(=C\O)/N=N/c1ccc(Br)cc1
InChIInChI=1S/C12H13BrN2O3/c1-2-7-18-12(17)11(8-16)15-14-10-5-3-9(13)4-6-10/h3-6,8,16H,2,7H2,1H3/b11-8+,15-14+
InChIKeySVWIRKYDICLJFB-IIXCLMFLSA-N
XLogP3.89
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propyl 4-[(4-bromophenyl)methylideneamino]benzoate
CID 2243695
ethyl (E)-2-[(4-bromophenyl)diazenyl]-4,4,4-trifluoro-3-hydroxybut-2-enoate
CID 163256017
propyl 4-(4-bromophenyl)benzoate
CID 54182451
methyl (Z)-2-[(4-bromophenyl)diazenyl]-3-hydroxy-4-methoxybut-2-enoate
CID 135412901
(Z)-1-(4-bromophenyl)-2-[(3,5-dichlorophenyl)diazenyl]-3-hydroxyprop-2-en-1-one
CID 135526921
dipropyl 2-[4-(1,3-dioxo-1,3-dipropoxypropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 101063941
4-O-(4-bromophenyl) 1-O-propyl butanedioate
CID 91702581
(E)-3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-1-phenylprop-2-en-1-one
CID 135548536
2-[(4-bromophenyl)diazenyl]-3-oxohexanoic acid
CID 123323889
10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate
CID 91740180
magnesium;propyl 2-(4-bromophenyl)-2-propoxyacetate;bromide
CID 71389677
propyl (1Z)-4-bromo-N-methylidenebenzenecarbohydrazonate
CID 142978754

Frequently Asked Questions

What is the IUPAC name of propyl (E)-2-[(4-bromophenyl)diazenyl]-3-hydroxyprop-2-enoate?
The IUPAC name of propyl (E)-2-[(4-bromophenyl)diazenyl]-3-hydroxyprop-2-enoate (CID 137128530) is propyl (E)-2-[(4-bromophenyl)diazenyl]-3-hydroxyprop-2-enoate.
What is the SMILES notation for propyl (E)-2-[(4-bromophenyl)diazenyl]-3-hydroxyprop-2-enoate?
The canonical SMILES for propyl (E)-2-[(4-bromophenyl)diazenyl]-3-hydroxyprop-2-enoate is CCCOC(=O)C(=C\O)/N=N/c1ccc(Br)cc1.
What is the InChIKey of propyl (E)-2-[(4-bromophenyl)diazenyl]-3-hydroxyprop-2-enoate?
The InChIKey is SVWIRKYDICLJFB-IIXCLMFLSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-2-7-18-12(17)11(8-16)15-14-10-5-3-9(13)4-6-10/h3-6,8,16H,2,7H2,1H3/b11-8+,15-14+.
What are the key properties of propyl (E)-2-[(4-bromophenyl)diazenyl]-3-hydroxyprop-2-enoate?
propyl (E)-2-[(4-bromophenyl)diazenyl]-3-hydroxyprop-2-enoate has a molecular weight of 313.15 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (E)-2-[(4-bromophenyl)diazenyl]-3-hydroxyprop-2-enoate is sourced from PubChem (CID 137128530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).